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Loci Surface Guided Crystal Phase Transition Pathway Search

[+] Author Affiliations
Edin Crnkic, Lijuan He, Yan Wang

Georgia Institute of Technology, Atlanta, GA

Paper No. DETC2011-47750, pp. 485-496; 12 pages
  • ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference
  • Volume 5: 37th Design Automation Conference, Parts A and B
  • Washington, DC, USA, August 28–31, 2011
  • Conference Sponsors: Design Engineering Division and Computers and Information in Engineering Division
  • ISBN: 978-0-7918-5482-2
  • Copyright © 2011 by ASME


Recently a periodic surface model was developed to assist geometric construction in computer-aided nano-design. This implicit surface model helps create super-porous nano structures parametrically and support crystal packing. In this paper, we propose a new approach for pathway search in phase transition simulation of crystal structures. The approach relies on the interpolation of periodic loci surface models. Respective periodic plane models are reconstructed from the positions of individual atoms at the initial and final states, and surface correspondence are found. With geometric constraints imposed based on physical and chemical properties of crystals, two surface interpolation methods are used to approximate the intermediate atom positions on the transition pathway in the full search of the minimum energy path. This hybrid approach integrates geometry information in configuration space and physics information to allow for efficient transition pathway search. The methods are demonstrated by examples of FeTi and VO2 .

Copyright © 2011 by ASME



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